N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 349044
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nc2c(n1C)ccc(C(=O)NC[C@H]1[C@H]3C=C[C@H](C3)C1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C21H26N4O2/c1-24-19-5-4-16(12-18(19)23-21(24)25-6-8-27-9-7-25)20(26)22-13-17-11-14-2-3-15(17)10-14/h2-5,12,14-15,17H,6-11,13H2,1H3,(H,22,26)/t14-,15+,17+/m1/s1
• InChIKey: JGFCAOCDZRPRAI-VYDXJSESSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: N-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-methyl-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.670313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3920772
• LogD (pH = 7.4): 2.5469747
• Log P: 2.549395
• 摩尔折射率: 106.3723 cm^3
• 极化性: 40.734238 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.89
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4